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	hartrees
Energy at 0K	-224.887066
Energy at 298.15K	-224.893281
HF Energy	-224.887066
Nuclear repulsion energy	165.189785

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3908	3551	99.73
2	A'	3436	3122	2.12
3	A'	3409	3097	3.66
4	A'	3402	3091	4.60
5	A'	1723	1565	23.95
6	A'	1644	1493	26.63
7	A'	1565	1422	24.46
8	A'	1483	1348	9.63
9	A'	1404	1276	0.87
10	A'	1246	1132	5.54
11	A'	1217	1106	4.43
12	A'	1175	1068	16.85
13	A'	1145	1041	61.39
14	A'	1023	929	2.17
15	A'	987	897	6.82
16	A"	993	902	0.46
17	A"	960	872	23.39
18	A"	833	757	60.09
19	A"	728	662	11.12
20	A"	687	624	6.94
21	A"	538	489	119.20

Atom	x (Å)	y (Å)
N1	0.000	1.094
C2	-1.075	0.279
C3	1.108	0.287
N4	-0.740	-0.963
C5	0.631	-0.973
H6	-0.013	2.085
H7	-2.077	0.654
H8	2.102	0.676
H9	1.182	-1.889

	N1	C2	C3	N4	C5	H6	H7	H8	H9
N1		1.3484	1.3708	2.1853	2.1607	0.9910	2.1231	2.1433	3.2077
C2	1.3484		2.1829	1.2857	2.1155	2.0947	1.0702	3.2016	3.1286
C3	1.3708	2.1829		2.2314	1.3476	2.1184	3.2064	1.0674	2.1769
N4	2.1853	1.2857	2.2314		1.3710	3.1328	2.0974	3.2812	2.1333
C5	2.1607	2.1155	1.3476	1.3710		3.1245	3.1588	2.2105	1.0685
H6	0.9910	2.0947	2.1184	3.1328	3.1245		2.5118	2.5408	4.1487
H7	2.1231	1.0702	3.2064	2.0974	3.1588	2.5118		4.1794	4.1330
H8	2.1433	3.2016	1.0674	3.2812	2.2105	2.5408	4.1794		2.7253
H9	3.2077	3.1286	2.1769	2.1333	1.0685	4.1487	4.1330	2.7253

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	N4	112.097	N1	C2	H7	122.338
N1	C3	C5	105.281	N1	C3	H8	122.565
C2	N1	C3	106.791	C2	N1	H6	126.437
C2	N4	C5	105.508	C3	N1	H6	126.771
C3	C5	N4	110.323	C3	C5	H9	128.204
N4	C2	H7	125.565	N4	C5	H9	121.474
C5	C3	H8	132.154

All results from a given calculation for C₃H₄N₂ (1H-Imidazole)

using model chemistry: HF/TZVP

States and conformations

	Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
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Number	Element	Mulliken
1	N	-0.156
2	C	-0.032
3	C	-0.146
4	N	-0.168
5	C	-0.087
6	H	0.244
7	H	0.112
8	H	0.123
9	H	0.111

	x	y	z	Total
	1.125	3.755	0.000	3.920
CHELPG
AIM
ESP

	x	y	z
x	7.050	-0.031	0.000
y	-0.031	7.025	0.000
z	0.000	0.000	4.081

<r²>	78.602
(<r²>)^1/2	8.866

All results from a given calculation for C3H4N2 (1H-Imidazole)

using model chemistry: HF/TZVP

States and conformations

All results from a given calculation for C₃H₄N₂ (1H-Imidazole)